(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol

C20H28N2O4 — CID 90358448

IUPAC(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CNCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H28N2O4/c23-14-18(24)20(26)19(25)17(22-12-16-9-5-2-6-10-16)13-21-11-15-7-3-1-4-8-15/h1-10,17-26H,11-14H2/t17-,18-,19-,20-/m1/s1
InChIKeyWCEHEFVMCKAQGT-UAFMIMERSA-N
MW360.45 g/mol
LogP0.01
Rot. Bonds11

About (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol

(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol (PubChem CID 90358448) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol
PubChem CID90358448
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CNCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H28N2O4/c23-14-18(24)20(26)19(25)17(22-12-16-9-5-2-6-10-16)13-21-11-15-7-3-1-4-8-15/h1-10,17-26H,11-14H2/t17-,18-,19-,20-/m1/s1
InChIKeyWCEHEFVMCKAQGT-UAFMIMERSA-N
XLogP0.01
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal
CID 89051975
(2R,3R,4R,5S)-6-[benzyl(deuterio)amino]hexane-1,2,3,4,5-pentol
CID 141022283
(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 144649374
(2S,3R)-3-(benzylamino)butane-1,2-diol
CID 130641208
(2R,3R,4R,5S)-6-(pyridin-4-ylmethylamino)hexane-1,2,3,4,5-pentol
CID 22797318
(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol
CID 56653266
(E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol
CID 135004799
(2S,3S)-5-(benzylamino)pentane-1,2,3-triol
CID 22804690
(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol
CID 131850472
(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol
CID 160710690
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
(2S)-1-(benzylamino)propan-2-ol
CID 964914

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol?
The IUPAC name of (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol (CID 90358448) is (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CNCc1ccccc1)NCc1ccccc1.
What is the InChIKey of (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol?
The InChIKey is WCEHEFVMCKAQGT-UAFMIMERSA-N. The full InChI is InChI=1S/C20H28N2O4/c23-14-18(24)20(26)19(25)17(22-12-16-9-5-2-6-10-16)13-21-11-15-7-3-1-4-8-15/h1-10,17-26H,11-14H2/t17-,18-,19-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol?
(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol has a molecular weight of 360.45 g/mol, XLogP of 0.01, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol is sourced from PubChem (CID 90358448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).